(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

C42H47Cl3N12O2 — CID 158722688

IUPAC(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cccc(Cl)c3)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.Clc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C21H23ClN6O.C12H17ClN4O.C9H7ClN2/c1-5-16-20(29)26(4)17-12-24-21(25-19(17)28(16)13(2)3)27-10-9-23-18(27)14-7-6-8-15(22)11-14;1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;10-8-3-1-2-7(6-8)9-11-4-5-12-9/h6-13,16H,5H2,1-4H3;6-8H,5H2,1-4H3;1-6H,(H,11,12)/t16-;8-;/m11./s1
InChIKeyIKCOJHWZGUHEDF-BEAVFFGUSA-N
MW858.28 g/mol
LogP8.78
Rot. Bonds7

About (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 158722688) has the molecular formula C42H47Cl3N12O2 and a molecular weight of 858.28 g/mol. Its IUPAC name is (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID158722688
Molecular FormulaC42H47Cl3N12O2
Molecular Weight858.28 g/mol
Exact Mass856.30
IUPAC Name(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cccc(Cl)c3)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.Clc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C21H23ClN6O.C12H17ClN4O.C9H7ClN2/c1-5-16-20(29)26(4)17-12-24-21(25-19(17)28(16)13(2)3)27-10-9-23-18(27)14-7-6-8-15(22)11-14;1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;10-8-3-1-2-7(6-8)9-11-4-5-12-9/h6-13,16H,5H2,1-4H3;6-8H,5H2,1-4H3;1-6H,(H,11,12)/t16-;8-;/m11./s1
InChIKeyIKCOJHWZGUHEDF-BEAVFFGUSA-N
XLogP8.78
TPSA145.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.28
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one with MolForge

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Related Compounds

(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole
CID 159988373
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
8-(1-cyclopropylethyl)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 76777977
6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
CID 159887290
8-cyclobutyl-2-[2-(3,5-dichlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67369748
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-pyrimidin-5-yl-7H-pteridin-6-one
CID 71602829
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405723
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[5-(1H-pyrazol-5-yl)-1,2,4-triazol-1-yl]-7H-pteridin-6-one
CID 58405692
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (CID 158722688) is (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cccc(Cl)c3)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.Clc1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is IKCOJHWZGUHEDF-BEAVFFGUSA-N. The full InChI is InChI=1S/C21H23ClN6O.C12H17ClN4O.C9H7ClN2/c1-5-16-20(29)26(4)17-12-24-21(25-19(17)28(16)13(2)3)27-10-9-23-18(27)14-7-6-8-15(22)11-14;1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;10-8-3-1-2-7(6-8)9-11-4-5-12-9/h6-13,16H,5H2,1-4H3;6-8H,5H2,1-4H3;1-6H,(H,11,12)/t16-;8-;/m11./s1.
What are the key properties of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 858.28 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 158722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).